3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride

C8H2Cl2F3NO3S — CID 131600362

IUPAC3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(Cl)c(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H2Cl2F3NO3S/c9-5-2-1-4(3-14)7(18(10,15)16)6(5)17-8(11,12)13/h1-2H
InChIKeyULQJNVDYEMXGPR-UHFFFAOYSA-N
MW320.08 g/mol
LogP3.04
Rot. Bonds2

About 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride

3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 131600362) has the molecular formula C8H2Cl2F3NO3S and a molecular weight of 320.08 g/mol. Its IUPAC name is 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID131600362
Molecular FormulaC8H2Cl2F3NO3S
Molecular Weight320.08 g/mol
Exact Mass318.91
IUPAC Name3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(Cl)c(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C8H2Cl2F3NO3S/c9-5-2-1-4(3-14)7(18(10,15)16)6(5)17-8(11,12)13/h1-2H
InChIKeyULQJNVDYEMXGPR-UHFFFAOYSA-N
XLogP3.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Chloro-5-fluoro-2-methoxy-6-methylbenzenesulfonyl chloride
CID 84713463
5-Chloro-2-methyl-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 86811485
4-Chloro-2-cyano-6-(difluoromethoxy)benzene-1-sulfonyl chloride
CID 118844838
3-Chloro-2-methoxy-6-methylbenzenesulfonyl chloride
CID 84708498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 131600362) is 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1ccc(Cl)c(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is ULQJNVDYEMXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO3S/c9-5-2-1-4(3-14)7(18(10,15)16)6(5)17-8(11,12)13/h1-2H.
What are the key properties of 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride?
3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 320.08 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131600362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).